MMsINC Database Search


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MMsINC code: MMs02886660

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C1c2c(CC1CCCC)cccc2

InChI:

InChI=1/C13H16O/c1-2-3-6-11-9-10-7-4-5-8-12(10)13(11)14/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3806 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.50301	SlogP: 3.23177	Reactive groups: 0

Topological Properties
Globularity: 0.0575165	Sterimol/B1: 2.95476	Sterimol/B2: 3.47712	Sterimol/B3: 3.49469
Sterimol/B4: 4.46806	Sterimol/L: 14.0457

Surface and Volume Properties
Accessible surface: 420.135	Positive charged surface: 279.681	Negative charged surface: 140.455	Volume: 205.875
Hydrophobic surface: 365.158	Hydrophilic surface: 54.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.